(6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N5O5S4 — CID 70595781

About (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70595781) has the molecular formula C20H23N5O5S4 and a molecular weight of 541.70 g/mol. Its IUPAC name is (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70595781
• Molecular Formula: C20H23N5O5S4
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.06
• IUPAC Name: (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCc1ccc(CC(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]32)s1
• InChI: InChI=1S/C20H23N5O5S4/c1-10-23-24-19(33-10)32-9-11-8-31-18-20(30-3,17(29)25(18)15(11)16(27)28)22-14(26)6-12-4-5-13(34-12)7-21-2/h4-5,18,21H,6-9H2,1-3H3,(H,22,26)(H,27,28)/t18-,20+/m1/s1
• InChIKey: JNNFJRVEWPZZRJ-QUCCMNQESA-N
• XLogP: 1.67
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70595781) is (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCc1ccc(CC(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]32)s1.

What is the InChIKey of (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JNNFJRVEWPZZRJ-QUCCMNQESA-N. The full InChI is InChI=1S/C20H23N5O5S4/c1-10-23-24-19(33-10)32-9-11-8-31-18-20(30-3,17(29)25(18)15(11)16(27)28)22-14(26)6-12-4-5-13(34-12)7-21-2/h4-5,18,21H,6-9H2,1-3H3,(H,22,26)(H,27,28)/t18-,20+/m1/s1.

What are the key properties of (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 541.70 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-yl]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70595781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).